Introduction to Electronic Structure Methods

Fall 2019

Coursebook page with suggested references.

The course is given in room BCH 3303 and BCH 4310. Exercises take place in the computer room BCH 1113.

Course Material

Timetable

Date Time Content
17.09 Tue 08:15-10:00 course Practical info, repetition basic Quantum Mechanics concepts
20.09 Fri 10:15-12:00 course Repetition linear algebra
13:15-15:00 exercises Exercise 1 – Linear algebra in quantum mechanics
24.09 Tue 08:15-10:00 course Basis sets I
27.09 Fri 10:15-12:00 course Basis sets II and Hartree-Fock I
13:15-15:00 exercises Exercise 2 – Hydrogen atom and HF calculations with Gaussian09
01.10 Tue 08:15-10:00 course Hartree-Fock II
04.10 Fri 10:15-12:00 exercises Exercise 3 – Basis sets, dissociation energy and geometry opt
13:15-15:00 course Configuration Interaction
08.10 Tue 08:15-10:00 course CI / Many-body Perturbation Theory
11.10 Fri 10:15-12:00 course Many-Body Perturbation Theory
13:15-15:00 exercises Question session and old exams
15.10 Tue 08:15-10:00 exam Written exam
18.10 Fri 10:15-12:00 course Coupled Cluster
13:15-15:00 exercises Exercise 4 – Post Hartree-Fock methods: MPn and CI
22.10 Tue 08:15-10:00 course Density Functional Theory I
25.10 Fri 10:15-12:00 course Density Functional Theory II (CP, QM/MM)
13:15-15:00 exercises Exercise 5 & 6.1 –  Troubleshooting & Pitfalls and traps
29.10 Tue 08:15-10:00 course Solutions of written exam
01.11 Fri 10:15-12:00 course Properties and summary
13:15-15:00 exercises Exercise 6.2 – DFT vs HF/MP2
05.11 Tue 08:15-10:00 exercises Exercise 6.2 – continued
12.11 Tue 08:15-10:00 exercises Exercise 7 – PES and trajectories visualization
19.11 Tue 08:15-10:00 exercises Exercise 8.1 .2.3 – Transition State and Barrier Heights
26.11 Tue 08:15-10:00 exercises Exercise 8.4
03.12 Tue 08:15-10:00 exercises Question session
10.12 Tue 08:15-10:00 exam Oral exams
17.12 Tue 08:15-10:00 exam Oral exams